GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456450 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.729147 |
| F2 | C18 | 1.332962 |
| F3 | C18 | 1.337589 |
| F4 | C18 | 1.338158 |
| O5 | C15 | 1.338487 |
| O5 | C17 | 1.424351 |
| O6 | C15 | 1.203547 |
| O7 | C26 | 1.372719 |
| O7 | C23 | 1.362362 |
| N8 | C20 | 1.148401 |
| C9 | C10 | 1.499896 |
| C9 | C11 | 1.514356 |
| C9 | C13 | 1.508948 |
| C9 | C12 | 1.509209 |
| C10 | H32 | 1.085329 |
| C10 | C14 | 1.471800 |
| C10 | C11 | 1.519690 |
| C11 | H33 | 1.084388 |
| C11 | C15 | 1.475791 |
| C12 | H35 | 1.091430 |
| C12 | H36 | 1.091133 |
| C12 | H34 | 1.088827 |
| C13 | H39 | 1.090660 |
| C13 | H37 | 1.091435 |
| C13 | H38 | 1.091607 |
| C14 | H40 | 1.082681 |
| C14 | C16 | 1.326577 |
| C16 | C18 | 1.495069 |
| C17 | C19 | 1.505755 |
| C17 | C20 | 1.466701 |
| C17 | H41 | 1.093587 |
| C19 | C21 | 1.388680 |
| C19 | C22 | 1.388258 |
| C21 | H42 | 1.083624 |
| C21 | C23 | 1.388093 |
| C22 | C24 | 1.387394 |
| C22 | H43 | 1.082811 |
| C23 | C25 | 1.388506 |
| C24 | H44 | 1.081881 |
| C24 | C25 | 1.385255 |
| C25 | H45 | 1.082804 |
| C26 | C28 | 1.385965 |
| C26 | C27 | 1.389761 |
| C27 | H46 | 1.082952 |
| C27 | C29 | 1.386387 |
| C28 | H47 | 1.082843 |
| C28 | C30 | 1.388670 |
| C29 | H48 | 1.082521 |
| C29 | C31 | 1.389358 |
| C30 | C31 | 1.387480 |
| C30 | H49 | 1.082397 |
| C31 | H50 | 1.082080 |
Solvation input
| CPCM Dielectric | -0.03246232Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.18384956 | Eh |
| Nuclear Repulsion | 3396.31684867 | Eh |
| Electronic Energy | -5324.50069823 | Eh |
| One Electron Energy | -9399.41727127 | Eh |
| Two Electron Energy | 4074.91657304 | Eh |
| Potential Energy | -3849.80167720 | Eh |
| Kinetic Energy | 1921.61782764 | Eh |
| Virial Ratio | 2.00341692 | |
| Dispersion correction | -0.030416170 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.03568 | -9.64805 | -1.61237 |
| y | 15.87287 | -15.37525 | 0.49762 |
| z | 17.93265 | -17.58622 | 0.34643 |
| μ [Debye] | 4.37852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18384956 | Eh |
| Final Single Point Energy | -1928.21426573 | |
| CPCM Dielectric | -0.03246232 | Eh |
| Nuclear Repulsion | 3396.31684867 | Eh |
| Dispersion correction | -0.030416170 | Eh |
Report data
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